Showing NP-Card for Atrovimycin B (NP0019492)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:59:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:31:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Atrovimycin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Atrovimycin B is found in Streptomyces and Streptomyces atrovirens. Based on a literature review very few articles have been published on N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-31-methyl-3,24-bis(2-methylpropyl)-2-oxo-6-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-30-yl]-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}prop-2-enimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019492 (Atrovimycin B)
Mrv1652307042107483D
184187 0 0 0 0 999 V2000
13.1856 -1.4359 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 -0.6349 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0238 0.6540 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8695 1.5087 -1.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2480 2.7520 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 0.8912 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6766 1.7531 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2008 0.6729 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4646 0.9802 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8395 0.8082 2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8931 0.3156 3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6178 0.0068 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2143 0.1663 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 -0.1933 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9541 -0.5865 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 -0.9668 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -1.3224 2.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -0.9702 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -1.3514 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7725 -2.6126 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -3.4641 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -2.9462 -1.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -3.0469 -1.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8789 -2.6003 -2.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4908 -2.6574 -2.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -4.5002 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -5.2606 -2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -5.0693 -0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -4.6260 -0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7425 -4.9399 1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9024 -6.2965 1.5616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6042 -6.1369 2.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 -7.0911 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 -5.1746 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -6.3794 -1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -4.6161 -2.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -4.2691 -1.8938 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1661 -4.7608 -3.0928 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0584 -6.2121 -3.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 -6.8054 -4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9726 -8.1504 -4.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -9.0019 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 -8.4714 -2.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9294 -7.1109 -2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8652 -4.7467 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 -5.9893 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5691 -4.0230 0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6967 -3.1284 0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9008 -3.9419 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9461 -3.0631 -0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1135 -2.4199 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1579 -2.9134 1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5547 -1.3109 1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3984 0.0470 1.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2231 0.9281 2.4687 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6493 0.4464 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6763 0.7155 3.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8172 0.3740 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8975 -0.1762 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 1.2327 -0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 2.5791 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6874 3.6039 -1.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9205 3.2905 -0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 2.8583 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 2.3777 -2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 3.6221 -0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 4.8584 0.2462 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9375 5.9957 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 7.1264 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 8.1566 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 8.1101 -2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 9.1818 -3.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 6.9551 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 5.9148 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 5.2605 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 5.8875 2.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 5.0500 1.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 5.2400 -0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1556 6.7216 -0.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8969 7.1143 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 7.6506 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 4.4065 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 4.9785 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 3.1258 0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 2.5176 1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9416 3.1306 2.5466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3867 3.3583 2.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2976 2.1890 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 4.4302 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 1.0195 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 0.3545 2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 0.4053 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -0.2070 -0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0976 0.6759 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7177 -1.6989 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9372 -2.3282 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8388 -0.7750 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9614 -1.1306 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0335 1.0957 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3874 1.7394 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5983 3.0131 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4854 -0.0628 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 1.8163 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2343 1.3674 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8347 1.0526 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1766 0.1813 4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9548 -0.3750 4.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6729 -0.1414 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 -0.6489 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7657 -0.6903 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -1.5437 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 -3.1549 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -2.4213 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 -1.6086 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 -3.3085 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -1.9272 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -5.8242 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -3.5018 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -4.3647 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 -4.3421 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 -6.9616 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 -5.4625 3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -7.1567 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -5.7954 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 -6.4472 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -7.8801 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -7.7155 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 -4.3803 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 -3.1415 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1499 -4.3275 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -4.3079 -3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 -6.1712 -4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -8.5447 -4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -10.0694 -3.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 -9.1841 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 -6.7222 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -4.1038 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 -2.3736 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1790 -4.6622 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6329 -4.5177 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6964 -3.5841 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -1.4995 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 0.4120 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1316 1.9900 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2621 1.2564 3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 -0.4170 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1167 0.1449 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3467 1.0820 4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 0.8678 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6276 2.7372 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7774 3.5064 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4496 4.6235 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5561 2.9264 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 3.2557 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 4.6857 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 7.2313 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 9.0856 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 9.0935 -4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 6.8979 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 5.0462 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 4.7115 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 5.1488 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 6.8435 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 6.2795 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 7.8870 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 7.6040 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 8.6552 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 7.7862 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 7.3805 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 2.4796 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 2.5055 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 4.1148 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 2.4882 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 3.8659 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 2.2619 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 1.2119 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 2.0650 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 3.9349 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 4.8659 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 5.2462 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -0.7333 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.1333 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 1.0698 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 1.5413 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 19 1 0 0 0 0
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20 22 1 0 0 0 0
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23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 2 0 0 0 0
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36 37 1 0 0 0 0
37 38 1 0 0 0 0
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79 81 1 0 0 0 0
78 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
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85 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
13 8 1 0 0 0 0
93 19 1 0 0 0 0
44 39 1 0 0 0 0
74 68 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
2 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 6 0 0 0
5101 1 0 0 0 0
6102 1 6 0 0 0
7103 1 0 0 0 0
9104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
12107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 1 0 0 0
22112 1 0 0 0 0
23113 1 1 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
28117 1 0 0 0 0
29118 1 6 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 6 0 0 0
32122 1 0 0 0 0
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32124 1 0 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
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36128 1 0 0 0 0
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41133 1 0 0 0 0
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94184 1 0 0 0 0
M END
3D MOL for NP0019492 (Atrovimycin B)
RDKit 3D
184187 0 0 0 0 0 0 0 0999 V2000
13.1856 -1.4359 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 -0.6349 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0238 0.6540 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8695 1.5087 -1.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2480 2.7520 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 0.8912 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6766 1.7531 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2008 0.6729 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4646 0.9802 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8395 0.8082 2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8931 0.3156 3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6178 0.0068 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2143 0.1663 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 -0.1933 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9541 -0.5865 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 -0.9668 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -1.3224 2.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7709 -1.3514 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.2572 5.2400 -0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1556 6.7216 -0.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8969 7.1143 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 7.6506 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 4.4065 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 4.9785 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 3.1258 0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 2.5176 1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9416 3.1306 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 3.3583 2.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2976 2.1890 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 4.4302 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 1.0195 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 0.3545 2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 0.4053 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -0.2070 -0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0976 0.6759 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7177 -1.6989 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0335 1.0957 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.2343 1.3674 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8347 1.0526 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1766 0.1813 4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.6729 -0.1414 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 -0.6489 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7657 -0.6903 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -1.5437 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 -3.1549 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -2.4213 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6342 -5.8242 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0861 -6.4472 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.1316 1.9900 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2621 1.2564 3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 -0.4170 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1167 0.1449 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3467 1.0820 4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 0.8678 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6276 2.7372 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7774 3.5064 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4496 4.6235 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5561 2.9264 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 3.2557 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 4.6857 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 7.2313 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 9.0856 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 9.0935 -4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 6.8979 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 5.0462 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 4.7115 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 5.1488 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 6.8435 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 6.2795 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 7.8870 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 7.6040 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 8.6552 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5844 2.4796 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 2.5055 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 4.1148 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 2.4882 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 3.8659 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 2.2619 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 1.2119 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 2.0650 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 3.9349 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 4.8659 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 5.2462 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -0.7333 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.1333 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 1.0698 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 1.5413 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 1 0
6 7 1 0
6 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
31 33 1 0
29 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 1 0
54 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
61 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 2 0
69 70 1 0
70 71 2 0
71 72 1 0
71 73 1 0
73 74 2 0
67 75 1 0
75 76 2 0
75 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
78 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
87 89 1 0
85 90 1 0
90 91 2 0
90 92 1 0
92 93 1 0
93 94 1 0
13 8 1 0
93 19 1 0
44 39 1 0
74 68 1 0
1 95 1 0
1 96 1 0
1 97 1 0
2 98 1 0
3 99 1 0
4100 1 6
5101 1 0
6102 1 6
7103 1 0
9104 1 0
10105 1 0
11106 1 0
12107 1 0
14108 1 0
15109 1 0
18110 1 0
19111 1 1
22112 1 0
23113 1 1
24114 1 0
24115 1 0
25116 1 0
28117 1 0
29118 1 6
30119 1 0
30120 1 0
31121 1 6
32122 1 0
32123 1 0
32124 1 0
33125 1 0
33126 1 0
33127 1 0
36128 1 0
37129 1 1
38130 1 0
38131 1 0
40132 1 0
41133 1 0
42134 1 0
43135 1 0
44136 1 0
47137 1 0
48138 1 6
49139 1 0
49140 1 0
50141 1 0
53142 1 0
54143 1 6
55144 1 6
56145 1 0
56146 1 0
56147 1 0
57148 1 0
60149 1 0
61150 1 1
62151 1 0
62152 1 0
63153 1 0
66154 1 0
67155 1 1
69156 1 0
70157 1 0
72158 1 0
73159 1 0
74160 1 0
77161 1 0
78162 1 6
79163 1 6
80164 1 0
80165 1 0
80166 1 0
81167 1 0
81168 1 0
81169 1 0
84170 1 0
85171 1 1
86172 1 0
86173 1 0
87174 1 1
88175 1 0
88176 1 0
88177 1 0
89178 1 0
89179 1 0
89180 1 0
93181 1 6
94182 1 0
94183 1 0
94184 1 0
M END
3D SDF for NP0019492 (Atrovimycin B)
Mrv1652307042107483D
184187 0 0 0 0 999 V2000
13.1856 -1.4359 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 -0.6349 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0238 0.6540 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8695 1.5087 -1.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2480 2.7520 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 0.8912 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6766 1.7531 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2008 0.6729 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4646 0.9802 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8395 0.8082 2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8931 0.3156 3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6178 0.0068 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2143 0.1663 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 -0.1933 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9541 -0.5865 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 -0.9668 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -1.3224 2.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -0.9702 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -1.3514 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7725 -2.6126 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -3.4641 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -2.9462 -1.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -3.0469 -1.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8789 -2.6003 -2.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4908 -2.6574 -2.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -4.5002 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -5.2606 -2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -5.0693 -0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -4.6260 -0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7425 -4.9399 1.0564 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9024 -6.2965 1.5616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6042 -6.1369 2.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 -7.0911 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 -5.1746 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -6.3794 -1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -4.6161 -2.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -4.2691 -1.8938 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1661 -4.7608 -3.0928 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0584 -6.2121 -3.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 -6.8054 -4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9726 -8.1504 -4.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -9.0019 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 -8.4714 -2.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9294 -7.1109 -2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8652 -4.7467 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 -5.9893 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5691 -4.0230 0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6967 -3.1284 0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9008 -3.9419 -0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9461 -3.0631 -0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1135 -2.4199 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1579 -2.9134 1.9012 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5547 -1.3109 1.9288 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3984 0.0470 1.5175 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2231 0.9281 2.4687 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6493 0.4464 2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6763 0.7155 3.7609 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8172 0.3740 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8975 -0.1762 -0.2661 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 1.2327 -0.7558 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6881 2.5791 -0.4390 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6874 3.6039 -1.0112 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9205 3.2905 -0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3771 2.8583 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 2.3777 -2.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 3.6221 -0.4475 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5234 4.8584 0.2462 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9375 5.9957 -0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4663 7.1264 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 8.1566 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7604 8.1101 -2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1772 9.1818 -3.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2232 6.9551 -2.8098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 5.9148 -1.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 5.2605 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8293 5.8875 2.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 5.0500 1.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2572 5.2400 -0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1556 6.7216 -0.0997 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8969 7.1143 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 7.6506 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9166 4.4065 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8532 4.9785 -0.9755 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 3.1258 0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2435 2.5176 1.4198 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9416 3.1306 2.5466 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3867 3.3583 2.5540 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2976 2.1890 2.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7976 4.4302 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 1.0195 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 0.3545 2.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 0.4053 0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -0.2070 -0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0976 0.6759 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7177 -1.6989 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9372 -2.3282 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8388 -0.7750 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9614 -1.1306 -1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0335 1.0957 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3874 1.7394 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5983 3.0131 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4854 -0.0628 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3967 1.8163 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2343 1.3674 0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8347 1.0526 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1766 0.1813 4.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9548 -0.3750 4.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6729 -0.1414 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1604 -0.6489 3.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7657 -0.6903 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -1.5437 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3524 -3.1549 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0049 -2.4213 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2755 -1.6086 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 -3.3085 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8960 -1.9272 -3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -5.8242 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 -3.5018 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -4.3647 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7094 -4.3421 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 -6.9616 1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 -5.4625 3.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 -7.1567 3.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -5.7954 2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 -6.4472 2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -7.8801 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -7.7155 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7273 -4.3803 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3681 -3.1415 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1499 -4.3275 -3.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6048 -4.3079 -3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 -6.1712 -4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2049 -8.5447 -4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -10.0694 -3.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 -9.1841 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7055 -6.7222 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -4.1038 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 -2.3736 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1790 -4.6622 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6329 -4.5177 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6964 -3.5841 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1625 -1.4995 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 0.4120 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1316 1.9900 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2621 1.2564 3.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7149 -0.4170 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1167 0.1449 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3467 1.0820 4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9655 0.8678 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6276 2.7372 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7774 3.5064 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4496 4.6235 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5561 2.9264 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3475 3.2557 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4602 4.6857 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 7.2313 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2888 9.0856 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 9.0935 -4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 6.8979 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4124 5.0462 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 4.7115 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8709 5.1488 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9161 6.8435 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9524 6.2795 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 7.8870 1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 7.6040 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4967 8.6552 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6681 7.7862 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4775 7.3805 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5844 2.4796 -0.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1384 2.5055 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4760 4.1148 2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6997 2.4882 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 3.8659 3.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0233 2.2619 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7886 1.2119 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 2.0650 3.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 3.9349 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7857 4.8659 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0697 5.2462 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5672 -0.7333 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.1333 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 1.0698 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5630 1.5413 -1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
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18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
29 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
37 45 1 0 0 0 0
45 46 2 0 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
48 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 0 0 0 0
54 58 1 0 0 0 0
58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
61 64 1 0 0 0 0
64 65 2 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
73 74 2 0 0 0 0
67 75 1 0 0 0 0
75 76 2 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
78 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
87 89 1 0 0 0 0
85 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
13 8 1 0 0 0 0
93 19 1 0 0 0 0
44 39 1 0 0 0 0
74 68 1 0 0 0 0
1 95 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
2 98 1 0 0 0 0
3 99 1 0 0 0 0
4100 1 6 0 0 0
5101 1 0 0 0 0
6102 1 6 0 0 0
7103 1 0 0 0 0
9104 1 0 0 0 0
10105 1 0 0 0 0
11106 1 0 0 0 0
12107 1 0 0 0 0
14108 1 0 0 0 0
15109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 1 0 0 0
22112 1 0 0 0 0
23113 1 1 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 0 0 0 0
28117 1 0 0 0 0
29118 1 6 0 0 0
30119 1 0 0 0 0
30120 1 0 0 0 0
31121 1 6 0 0 0
32122 1 0 0 0 0
32123 1 0 0 0 0
32124 1 0 0 0 0
33125 1 0 0 0 0
33126 1 0 0 0 0
33127 1 0 0 0 0
36128 1 0 0 0 0
37129 1 1 0 0 0
38130 1 0 0 0 0
38131 1 0 0 0 0
40132 1 0 0 0 0
41133 1 0 0 0 0
42134 1 0 0 0 0
43135 1 0 0 0 0
44136 1 0 0 0 0
47137 1 0 0 0 0
48138 1 6 0 0 0
49139 1 0 0 0 0
49140 1 0 0 0 0
50141 1 0 0 0 0
53142 1 0 0 0 0
54143 1 6 0 0 0
55144 1 6 0 0 0
56145 1 0 0 0 0
56146 1 0 0 0 0
56147 1 0 0 0 0
57148 1 0 0 0 0
60149 1 0 0 0 0
61150 1 1 0 0 0
62151 1 0 0 0 0
62152 1 0 0 0 0
63153 1 0 0 0 0
66154 1 0 0 0 0
67155 1 1 0 0 0
69156 1 0 0 0 0
70157 1 0 0 0 0
72158 1 0 0 0 0
73159 1 0 0 0 0
74160 1 0 0 0 0
77161 1 0 0 0 0
78162 1 6 0 0 0
79163 1 6 0 0 0
80164 1 0 0 0 0
80165 1 0 0 0 0
80166 1 0 0 0 0
81167 1 0 0 0 0
81168 1 0 0 0 0
81169 1 0 0 0 0
84170 1 0 0 0 0
85171 1 1 0 0 0
86172 1 0 0 0 0
86173 1 0 0 0 0
87174 1 1 0 0 0
88175 1 0 0 0 0
88176 1 0 0 0 0
88177 1 0 0 0 0
89178 1 0 0 0 0
89179 1 0 0 0 0
89180 1 0 0 0 0
93181 1 6 0 0 0
94182 1 0 0 0 0
94183 1 0 0 0 0
94184 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019492
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[C@@]([H])(O[H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H90N10O19/c1-10-16-49(81)55(83)42-20-15-14-19-39(42)23-26-50(82)72-53-37(9)94-65(93)45(28-34(4)5)68-61(89)51(35(6)7)73-64(92)54(40-21-24-41(80)25-22-40)75-60(88)48(32-78)70-62(90)52(36(8)79)74-59(87)47(31-77)69-57(85)44(29-38-17-12-11-13-18-38)67-56(84)43(27-33(2)3)66-58(86)46(30-76)71-63(53)91/h10-26,33-37,43-49,51-55,76-81,83H,27-32H2,1-9H3,(H,66,86)(H,67,84)(H,68,89)(H,69,85)(H,70,90)(H,71,91)(H,72,82)(H,73,92)(H,74,87)(H,75,88)/b16-10+,26-23+/t36-,37+,43-,44+,45-,46+,47+,48-,49+,51+,52-,53+,54-,55-/m1/s1
> <INCHI_KEY>
AJONXZFZDFVVSK-PWTPVSHKSA-N
> <FORMULA>
C65H90N10O19
> <MOLECULAR_WEIGHT>
1315.486
> <EXACT_MASS>
1314.638370718
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
137.54728989538054
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-benzyl-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}prop-2-enamide
> <ALOGPS_LOGP>
1.25
> <JCHEM_LOGP>
-1.0699234513333338
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.097986176739369
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.464197251435483
> <JCHEM_PKA_STRONGEST_BASIC>
-5.959216682604397
> <JCHEM_POLAR_SURFACE_AREA>
458.9099999999999
> <JCHEM_REFRACTIVITY>
339.18929999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.39e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-benzyl-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-6-isopropyl-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}prop-2-enamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019492 (Atrovimycin B)
RDKit 3D
184187 0 0 0 0 0 0 0 0999 V2000
13.1856 -1.4359 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 -0.6349 -1.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0238 0.6540 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8695 1.5087 -1.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2480 2.7520 -0.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7851 0.8912 -0.2142 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6766 1.7531 -0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2008 0.6729 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4646 0.9802 1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8395 0.8082 2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8931 0.3156 3.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6178 0.0068 3.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2143 0.1663 2.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8900 -0.1933 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9541 -0.5865 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5995 -0.9668 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -1.3224 2.9016 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -0.9702 0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -1.3514 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7725 -2.6126 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -3.4641 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -2.9462 -1.5042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -3.0469 -1.4319 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8789 -2.6003 -2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4908 -2.6574 -2.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 -4.5002 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7988 -5.2606 -2.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 -5.0693 -0.3573 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -4.6260 -0.2547 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7425 -4.9399 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9024 -6.2965 1.5616 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6042 -6.1369 2.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 -7.0911 1.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 -5.1746 -1.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -6.3794 -1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -4.6161 -2.1793 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -4.2691 -1.8938 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1661 -4.7608 -3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0584 -6.2121 -3.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0982 -6.8054 -4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9726 -8.1504 -4.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -9.0019 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8038 -8.4714 -2.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9294 -7.1109 -2.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8652 -4.7467 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 -5.9893 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5691 -4.0230 0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019492 (Atrovimycin B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 13.186 -1.436 -1.900 0.00 0.00 C+0 HETATM 2 C UNK 0 11.936 -0.635 -1.637 0.00 0.00 C+0 HETATM 3 C UNK 0 12.024 0.654 -1.330 0.00 0.00 C+0 HETATM 4 C UNK 0 10.870 1.509 -1.060 0.00 0.00 C+0 HETATM 5 O UNK 0 11.248 2.752 -0.569 0.00 0.00 O+0 HETATM 6 C UNK 0 9.785 0.891 -0.214 0.00 0.00 C+0 HETATM 7 O UNK 0 8.677 1.753 -0.266 0.00 0.00 O+0 HETATM 8 C UNK 0 10.201 0.673 1.199 0.00 0.00 C+0 HETATM 9 C UNK 0 11.465 0.980 1.630 0.00 0.00 C+0 HETATM 10 C UNK 0 11.839 0.808 2.951 0.00 0.00 C+0 HETATM 11 C UNK 0 10.893 0.316 3.817 0.00 0.00 C+0 HETATM 12 C UNK 0 9.618 0.007 3.370 0.00 0.00 C+0 HETATM 13 C UNK 0 9.214 0.166 2.061 0.00 0.00 C+0 HETATM 14 C UNK 0 7.890 -0.193 1.601 0.00 0.00 C+0 HETATM 15 C UNK 0 6.954 -0.587 2.402 0.00 0.00 C+0 HETATM 16 C UNK 0 5.599 -0.967 2.017 0.00 0.00 C+0 HETATM 17 O UNK 0 4.769 -1.322 2.902 0.00 0.00 O+0 HETATM 18 N UNK 0 5.118 -0.970 0.686 0.00 0.00 N+0 HETATM 19 C UNK 0 3.771 -1.351 0.338 0.00 0.00 C+0 HETATM 20 C UNK 0 3.773 -2.613 -0.443 0.00 0.00 C+0 HETATM 21 O UNK 0 4.668 -3.464 -0.080 0.00 0.00 O+0 HETATM 22 N UNK 0 2.914 -2.946 -1.504 0.00 0.00 N+0 HETATM 23 C UNK 0 1.447 -3.047 -1.432 0.00 0.00 C+0 HETATM 24 C UNK 0 0.879 -2.600 -2.776 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.491 -2.657 -2.787 0.00 0.00 O+0 HETATM 26 C UNK 0 1.154 -4.500 -1.290 0.00 0.00 C+0 HETATM 27 O UNK 0 1.799 -5.261 -2.075 0.00 0.00 O+0 HETATM 28 N UNK 0 0.224 -5.069 -0.357 0.00 0.00 N+0 HETATM 29 C UNK 0 -1.161 -4.626 -0.255 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.742 -4.940 1.056 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.902 -6.297 1.562 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.604 -6.137 2.959 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.673 -7.091 1.898 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.945 -5.175 -1.403 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.587 -6.379 -1.685 0.00 0.00 O+0 HETATM 36 N UNK 0 -2.950 -4.616 -2.179 0.00 0.00 N+0 HETATM 37 C UNK 0 -4.326 -4.269 -1.894 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.166 -4.761 -3.093 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.058 -6.212 -3.294 0.00 0.00 C+0 HETATM 40 C UNK 0 -4.098 -6.805 -4.110 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.973 -8.150 -4.306 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.840 -9.002 -3.667 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.804 -8.471 -2.854 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.929 -7.111 -2.658 0.00 0.00 C+0 HETATM 45 C UNK 0 -4.865 -4.747 -0.633 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.661 -5.989 -0.386 0.00 0.00 O+0 HETATM 47 N UNK 0 -5.569 -4.023 0.330 0.00 0.00 N+0 HETATM 48 C UNK 0 -6.697 -3.128 0.082 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.901 -3.942 -0.420 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.946 -3.063 -0.640 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.114 -2.420 1.312 0.00 0.00 C+0 HETATM 52 O UNK 0 -8.158 -2.913 1.901 0.00 0.00 O+0 HETATM 53 N UNK 0 -6.555 -1.311 1.929 0.00 0.00 N+0 HETATM 54 C UNK 0 -6.398 0.047 1.518 0.00 0.00 C+0 HETATM 55 C UNK 0 -7.223 0.928 2.469 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.649 0.446 2.573 0.00 0.00 C+0 HETATM 57 O UNK 0 -6.676 0.716 3.761 0.00 0.00 O+0 HETATM 58 C UNK 0 -6.817 0.374 0.146 0.00 0.00 C+0 HETATM 59 O UNK 0 -7.898 -0.176 -0.266 0.00 0.00 O+0 HETATM 60 N UNK 0 -6.143 1.233 -0.756 0.00 0.00 N+0 HETATM 61 C UNK 0 -5.688 2.579 -0.439 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.687 3.604 -1.011 0.00 0.00 C+0 HETATM 63 O UNK 0 -7.920 3.291 -0.391 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.377 2.858 -1.043 0.00 0.00 C+0 HETATM 65 O UNK 0 -4.139 2.378 -2.200 0.00 0.00 O+0 HETATM 66 N UNK 0 -3.344 3.622 -0.448 0.00 0.00 N+0 HETATM 67 C UNK 0 -3.523 4.858 0.246 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.938 5.996 -0.635 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.466 7.126 -0.053 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.864 8.157 -0.880 0.00 0.00 C+0 HETATM 71 C UNK 0 -4.760 8.110 -2.251 0.00 0.00 C+0 HETATM 72 O UNK 0 -5.177 9.182 -3.049 0.00 0.00 O+0 HETATM 73 C UNK 0 -4.223 6.955 -2.810 0.00 0.00 C+0 HETATM 74 C UNK 0 -3.820 5.915 -1.975 0.00 0.00 C+0 HETATM 75 C UNK 0 -2.462 5.261 1.175 0.00 0.00 C+0 HETATM 76 O UNK 0 -2.829 5.888 2.258 0.00 0.00 O+0 HETATM 77 N UNK 0 -1.071 5.050 1.040 0.00 0.00 N+0 HETATM 78 C UNK 0 -0.257 5.240 -0.092 0.00 0.00 C+0 HETATM 79 C UNK 0 0.156 6.722 -0.100 0.00 0.00 C+0 HETATM 80 C UNK 0 0.897 7.114 1.142 0.00 0.00 C+0 HETATM 81 C UNK 0 -0.959 7.651 -0.424 0.00 0.00 C+0 HETATM 82 C UNK 0 0.917 4.407 -0.274 0.00 0.00 C+0 HETATM 83 O UNK 0 1.853 4.979 -0.976 0.00 0.00 O+0 HETATM 84 N UNK 0 1.258 3.126 0.139 0.00 0.00 N+0 HETATM 85 C UNK 0 1.244 2.518 1.420 0.00 0.00 C+0 HETATM 86 C UNK 0 1.942 3.131 2.547 0.00 0.00 C+0 HETATM 87 C UNK 0 3.387 3.358 2.554 0.00 0.00 C+0 HETATM 88 C UNK 0 4.298 2.189 2.452 0.00 0.00 C+0 HETATM 89 C UNK 0 3.798 4.430 1.526 0.00 0.00 C+0 HETATM 90 C UNK 0 1.544 1.020 1.333 0.00 0.00 C+0 HETATM 91 O UNK 0 1.213 0.355 2.401 0.00 0.00 O+0 HETATM 92 O UNK 0 2.077 0.405 0.318 0.00 0.00 O+0 HETATM 93 C UNK 0 3.061 -0.207 -0.346 0.00 0.00 C+0 HETATM 94 C UNK 0 4.098 0.676 -1.051 0.00 0.00 C+0 HETATM 95 H UNK 0 13.718 -1.699 -0.974 0.00 0.00 H+0 HETATM 96 H UNK 0 12.937 -2.328 -2.508 0.00 0.00 H+0 HETATM 97 H UNK 0 13.839 -0.775 -2.528 0.00 0.00 H+0 HETATM 98 H UNK 0 10.961 -1.131 -1.699 0.00 0.00 H+0 HETATM 99 H UNK 0 13.034 1.096 -1.280 0.00 0.00 H+0 HETATM 100 H UNK 0 10.387 1.739 -2.057 0.00 0.00 H+0 HETATM 101 H UNK 0 10.598 3.013 0.141 0.00 0.00 H+0 HETATM 102 H UNK 0 9.485 -0.063 -0.677 0.00 0.00 H+0 HETATM 103 H UNK 0 8.397 1.816 -1.231 0.00 0.00 H+0 HETATM 104 H UNK 0 12.234 1.367 0.977 0.00 0.00 H+0 HETATM 105 H UNK 0 12.835 1.053 3.278 0.00 0.00 H+0 HETATM 106 H UNK 0 11.177 0.181 4.856 0.00 0.00 H+0 HETATM 107 H UNK 0 8.955 -0.375 4.129 0.00 0.00 H+0 HETATM 108 H UNK 0 7.673 -0.141 0.549 0.00 0.00 H+0 HETATM 109 H UNK 0 7.160 -0.649 3.469 0.00 0.00 H+0 HETATM 110 H UNK 0 5.766 -0.690 -0.072 0.00 0.00 H+0 HETATM 111 H UNK 0 3.238 -1.544 1.312 0.00 0.00 H+0 HETATM 112 H UNK 0 3.352 -3.155 -2.440 0.00 0.00 H+0 HETATM 113 H UNK 0 1.005 -2.421 -0.661 0.00 0.00 H+0 HETATM 114 H UNK 0 1.276 -1.609 -3.066 0.00 0.00 H+0 HETATM 115 H UNK 0 1.298 -3.309 -3.557 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.896 -1.927 -3.285 0.00 0.00 H+0 HETATM 117 H UNK 0 0.634 -5.824 0.229 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.083 -3.502 -0.300 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.091 -4.365 1.815 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.709 -4.342 1.143 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.579 -6.962 1.020 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.997 -5.463 3.562 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.654 -7.157 3.392 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.634 -5.795 2.779 0.00 0.00 H+0 HETATM 125 H UNK 0 0.086 -6.447 2.335 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.955 -7.880 2.685 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.293 -7.715 1.069 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.727 -4.380 -3.224 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.368 -3.142 -1.990 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.150 -4.327 -3.142 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.605 -4.308 -3.972 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.381 -6.171 -4.644 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.205 -8.545 -4.955 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.718 -10.069 -3.843 0.00 0.00 H+0 HETATM 135 H UNK 0 -6.470 -9.184 -2.365 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.705 -6.722 -2.013 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.283 -4.104 1.358 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.393 -2.374 -0.664 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.179 -4.662 0.382 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.633 -4.518 -1.312 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.696 -3.584 -1.040 0.00 0.00 H+0 HETATM 142 H UNK 0 -6.162 -1.500 2.926 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.349 0.412 1.674 0.00 0.00 H+0 HETATM 144 H UNK 0 -7.132 1.990 2.284 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.262 1.256 3.023 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.715 -0.417 3.274 0.00 0.00 H+0 HETATM 147 H UNK 0 -9.117 0.145 1.645 0.00 0.00 H+0 HETATM 148 H UNK 0 -7.347 1.082 4.415 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.965 0.868 -1.724 0.00 0.00 H+0 HETATM 150 H UNK 0 -5.628 2.737 0.640 0.00 0.00 H+0 HETATM 151 H UNK 0 -6.777 3.506 -2.092 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.450 4.624 -0.656 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.556 2.926 -1.042 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.348 3.256 -0.522 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.460 4.686 0.877 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.579 7.231 1.001 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.289 9.086 -0.476 0.00 0.00 H+0 HETATM 158 H UNK 0 -5.077 9.094 -4.051 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.132 6.898 -3.886 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.412 5.046 -2.501 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.582 4.712 1.929 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.871 5.149 -1.048 0.00 0.00 H+0 HETATM 163 H UNK 0 0.916 6.843 -0.942 0.00 0.00 H+0 HETATM 164 H UNK 0 0.952 6.279 1.871 0.00 0.00 H+0 HETATM 165 H UNK 0 0.261 7.887 1.650 0.00 0.00 H+0 HETATM 166 H UNK 0 1.860 7.604 0.935 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.497 8.655 -0.612 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.668 7.786 0.416 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.478 7.380 -1.345 0.00 0.00 H+0 HETATM 170 H UNK 0 1.584 2.480 -0.662 0.00 0.00 H+0 HETATM 171 H UNK 0 0.138 2.506 1.701 0.00 0.00 H+0 HETATM 172 H UNK 0 1.476 4.115 2.864 0.00 0.00 H+0 HETATM 173 H UNK 0 1.700 2.488 3.461 0.00 0.00 H+0 HETATM 174 H UNK 0 3.627 3.866 3.541 0.00 0.00 H+0 HETATM 175 H UNK 0 5.023 2.262 1.615 0.00 0.00 H+0 HETATM 176 H UNK 0 3.789 1.212 2.338 0.00 0.00 H+0 HETATM 177 H UNK 0 4.948 2.065 3.377 0.00 0.00 H+0 HETATM 178 H UNK 0 3.951 3.935 0.523 0.00 0.00 H+0 HETATM 179 H UNK 0 4.786 4.866 1.784 0.00 0.00 H+0 HETATM 180 H UNK 0 3.070 5.246 1.506 0.00 0.00 H+0 HETATM 181 H UNK 0 2.567 -0.733 -1.253 0.00 0.00 H+0 HETATM 182 H UNK 0 4.523 0.133 -1.929 0.00 0.00 H+0 HETATM 183 H UNK 0 4.852 1.070 -0.379 0.00 0.00 H+0 HETATM 184 H UNK 0 3.563 1.541 -1.482 0.00 0.00 H+0 CONECT 1 2 95 96 97 CONECT 2 1 3 98 CONECT 3 2 4 99 CONECT 4 3 5 6 100 CONECT 5 4 101 CONECT 6 4 7 8 102 CONECT 7 6 103 CONECT 8 6 9 13 CONECT 9 8 10 104 CONECT 10 9 11 105 CONECT 11 10 12 106 CONECT 12 11 13 107 CONECT 13 12 14 8 CONECT 14 13 15 108 CONECT 15 14 16 109 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 110 CONECT 19 18 20 93 111 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 112 CONECT 23 22 24 26 113 CONECT 24 23 25 114 115 CONECT 25 24 116 CONECT 26 23 27 28 CONECT 27 26 CONECT 28 26 29 117 CONECT 29 28 30 34 118 CONECT 30 29 31 119 120 CONECT 31 30 32 33 121 CONECT 32 31 122 123 124 CONECT 33 31 125 126 127 CONECT 34 29 35 36 CONECT 35 34 CONECT 36 34 37 128 CONECT 37 36 38 45 129 CONECT 38 37 39 130 131 CONECT 39 38 40 44 CONECT 40 39 41 132 CONECT 41 40 42 133 CONECT 42 41 43 134 CONECT 43 42 44 135 CONECT 44 43 39 136 CONECT 45 37 46 47 CONECT 46 45 CONECT 47 45 48 137 CONECT 48 47 49 51 138 CONECT 49 48 50 139 140 CONECT 50 49 141 CONECT 51 48 52 53 CONECT 52 51 CONECT 53 51 54 142 CONECT 54 53 55 58 143 CONECT 55 54 56 57 144 CONECT 56 55 145 146 147 CONECT 57 55 148 CONECT 58 54 59 60 CONECT 59 58 CONECT 60 58 61 149 CONECT 61 60 62 64 150 CONECT 62 61 63 151 152 CONECT 63 62 153 CONECT 64 61 65 66 CONECT 65 64 CONECT 66 64 67 154 CONECT 67 66 68 75 155 CONECT 68 67 69 74 CONECT 69 68 70 156 CONECT 70 69 71 157 CONECT 71 70 72 73 CONECT 72 71 158 CONECT 73 71 74 159 CONECT 74 73 68 160 CONECT 75 67 76 77 CONECT 76 75 CONECT 77 75 78 161 CONECT 78 77 79 82 162 CONECT 79 78 80 81 163 CONECT 80 79 164 165 166 CONECT 81 79 167 168 169 CONECT 82 78 83 84 CONECT 83 82 CONECT 84 82 85 170 CONECT 85 84 86 90 171 CONECT 86 85 87 172 173 CONECT 87 86 88 89 174 CONECT 88 87 175 176 177 CONECT 89 87 178 179 180 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 CONECT 93 92 94 19 181 CONECT 94 93 182 183 184 CONECT 95 1 CONECT 96 1 CONECT 97 1 CONECT 98 2 CONECT 99 3 CONECT 100 4 CONECT 101 5 CONECT 102 6 CONECT 103 7 CONECT 104 9 CONECT 105 10 CONECT 106 11 CONECT 107 12 CONECT 108 14 CONECT 109 15 CONECT 110 18 CONECT 111 19 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 28 CONECT 118 29 CONECT 119 30 CONECT 120 30 CONECT 121 31 CONECT 122 32 CONECT 123 32 CONECT 124 32 CONECT 125 33 CONECT 126 33 CONECT 127 33 CONECT 128 36 CONECT 129 37 CONECT 130 38 CONECT 131 38 CONECT 132 40 CONECT 133 41 CONECT 134 42 CONECT 135 43 CONECT 136 44 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 49 CONECT 141 50 CONECT 142 53 CONECT 143 54 CONECT 144 55 CONECT 145 56 CONECT 146 56 CONECT 147 56 CONECT 148 57 CONECT 149 60 CONECT 150 61 CONECT 151 62 CONECT 152 62 CONECT 153 63 CONECT 154 66 CONECT 155 67 CONECT 156 69 CONECT 157 70 CONECT 158 72 CONECT 159 73 CONECT 160 74 CONECT 161 77 CONECT 162 78 CONECT 163 79 CONECT 164 80 CONECT 165 80 CONECT 166 80 CONECT 167 81 CONECT 168 81 CONECT 169 81 CONECT 170 84 CONECT 171 85 CONECT 172 86 CONECT 173 86 CONECT 174 87 CONECT 175 88 CONECT 176 88 CONECT 177 88 CONECT 178 89 CONECT 179 89 CONECT 180 89 CONECT 181 93 CONECT 182 94 CONECT 183 94 CONECT 184 94 MASTER 0 0 0 0 0 0 0 0 184 0 374 0 END SMILES for NP0019492 (Atrovimycin B)[H]OC1=C([H])C([H])=C(C([H])=C1[H])[C@@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(\[H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2[C@@]([H])(O[H])[C@@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H] INCHI for NP0019492 (Atrovimycin B)InChI=1S/C65H90N10O19/c1-10-16-49(81)55(83)42-20-15-14-19-39(42)23-26-50(82)72-53-37(9)94-65(93)45(28-34(4)5)68-61(89)51(35(6)7)73-64(92)54(40-21-24-41(80)25-22-40)75-60(88)48(32-78)70-62(90)52(36(8)79)74-59(87)47(31-77)69-57(85)44(29-38-17-12-11-13-18-38)67-56(84)43(27-33(2)3)66-58(86)46(30-76)71-63(53)91/h10-26,33-37,43-49,51-55,76-81,83H,27-32H2,1-9H3,(H,66,86)(H,67,84)(H,68,89)(H,69,85)(H,70,90)(H,71,91)(H,72,82)(H,73,92)(H,74,87)(H,75,88)/b16-10+,26-23+/t36-,37+,43-,44+,45-,46+,47+,48-,49+,51+,52-,53+,54-,55-/m1/s1 3D Structure for NP0019492 (Atrovimycin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H90N10O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1315.4860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1314.63837 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E)-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-benzyl-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-6-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E)-N-[(3R,6S,9R,12R,15R,18S,21S,24R,27S,30S,31S)-21-benzyl-15-[(1R)-1-hydroxyethyl]-12,18,27-tris(hydroxymethyl)-9-(4-hydroxyphenyl)-6-isopropyl-31-methyl-3,24-bis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl]-3-{2-[(1R,2S,3E)-1,2-dihydroxypent-3-en-1-yl]phenyl}prop-2-enamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C\C=C\[C@H](O)[C@H](O)C1=CC=CC=C1\C=C\C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC1=O)[C@@H](C)O)C1=CC=C(O)C=C1)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H90N10O19/c1-10-16-49(81)55(83)42-20-15-14-19-39(42)23-26-50(82)72-53-37(9)94-65(93)45(28-34(4)5)68-61(89)51(35(6)7)73-64(92)54(40-21-24-41(80)25-22-40)75-60(88)48(32-78)70-62(90)52(36(8)79)74-59(87)47(31-77)69-57(85)44(29-38-17-12-11-13-18-38)67-56(84)43(27-33(2)3)66-58(86)46(30-76)71-63(53)91/h10-26,33-37,43-49,51-55,76-81,83H,27-32H2,1-9H3,(H,66,86)(H,67,84)(H,68,89)(H,69,85)(H,70,90)(H,71,91)(H,72,82)(H,73,92)(H,74,87)(H,75,88)/b16-10+,26-23+/t36-,37+,43-,44+,45-,46+,47+,48-,49+,51+,52-,53+,54-,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | AJONXZFZDFVVSK-PWTPVSHKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA026767 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146683186 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
